The title molecule crystallizes in two equally populated conformations, which are similar but not identical. One unusual O-C-C-O and C-C-O-C geometry is found in each conformation. The 13C CPMAS NMR spectrum reflects a conformational mixture in the crystalline state. Solution 13C NMR spectral data are included for comparison and an analysis of the 1H NMR spectrum in solution is presented. Results of molecular mechanics calculations of preferred geometries in the gas phase are included. (C) 2000 Elsevier Science B.V.

Additional Metadata
Keywords Conformation, Crown ether, Solid state
Persistent URL dx.doi.org/10.1016/S0022-2860(99)00401-9
Journal Journal of Molecular Structure
Citation
Buchanan, G.W, Laister, R.C., & Yap, G.P.A. (2000). Stereochemical investigations of resorcinol based crown ethers: X-ray crystal structure, molecular mechanics and NMR studies of benzo- 13-crown-4 ether. Journal of Molecular Structure, 523(1-3), 261–268. doi:10.1016/S0022-2860(99)00401-9